(1S,4R)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4,8-triol

C15H28O3 — CID 146157343

IUPAC(1S,4R)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4,8-triol
SMILESCC(C)C1CC[C@@](C)(O)C2CC[C@](C)(O)C2C1O
InChIInChI=1S/C15H28O3/c1-9(2)10-5-7-14(3,17)11-6-8-15(4,18)12(11)13(10)16/h9-13,16-18H,5-8H2,1-4H3/t10?,11?,12?,13?,14-,15+/m1/s1
InChIKeyCXQOZINRAFPQEX-DSLCMTKMSA-N
MW256.39 g/mol
LogP1.94
Rot. Bonds1

About (1S,4R)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4,8-triol

(1S,4R)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4,8-triol (PubChem CID 146157343) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is (1S,4R)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4,8-triol.

Molecular Properties

Compound Name(1S,4R)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4,8-triol
PubChem CID146157343
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Name(1S,4R)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4,8-triol
SMILESCC(C)C1CC[C@@](C)(O)C2CC[C@](C)(O)C2C1O
InChIInChI=1S/C15H28O3/c1-9(2)10-5-7-14(3,17)11-6-8-15(4,18)12(11)13(10)16/h9-13,16-18H,5-8H2,1-4H3/t10?,11?,12?,13?,14-,15+/m1/s1
InChIKeyCXQOZINRAFPQEX-DSLCMTKMSA-N
XLogP1.94
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 40630704
(1aR,4R,4aR,7R,7aR,7bR)-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol
CID 42433551
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CID 44566715
(1S,3aR,4R,7S,7aS)-4-hydroxy-4-methyl-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroindene-1-carbaldehyde
CID 163049287
1-[(3aR,4R,7aS)-4-hydroxy-4-methyl-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]ethanone
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(1R)-5,5-dimethyl-2-propan-2-ylcyclohexan-1-ol
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(1S,4R,4aS,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 11990360
1,4,7-trimethyl-1-(4-methylpent-3-enyl)-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol
CID 85159507

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4,8-triol?
The IUPAC name of (1S,4R)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4,8-triol (CID 146157343) is (1S,4R)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4,8-triol.
What is the SMILES notation for (1S,4R)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4,8-triol?
The canonical SMILES for (1S,4R)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4,8-triol is CC(C)C1CC[C@@](C)(O)C2CC[C@](C)(O)C2C1O.
What is the InChIKey of (1S,4R)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4,8-triol?
The InChIKey is CXQOZINRAFPQEX-DSLCMTKMSA-N. The full InChI is InChI=1S/C15H28O3/c1-9(2)10-5-7-14(3,17)11-6-8-15(4,18)12(11)13(10)16/h9-13,16-18H,5-8H2,1-4H3/t10?,11?,12?,13?,14-,15+/m1/s1.
What are the key properties of (1S,4R)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4,8-triol?
(1S,4R)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4,8-triol has a molecular weight of 256.39 g/mol, XLogP of 1.94, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4,8-triol is sourced from PubChem (CID 146157343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).